2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile

C16H21N3 — CID 112511537

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile
SMILESCC(C)CC(C#N)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C16H21N3/c1-12(2)9-14(10-17)18-8-7-13-11-19-16-6-4-3-5-15(13)16/h3-6,11-12,14,18-19H,7-9H2,1-2H3
InChIKeySGJGKDWCPXAARL-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.24
Rot. Bonds6

About 2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile

2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile (PubChem CID 112511537) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile
PubChem CID112511537
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile
SMILESCC(C)CC(C#N)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C16H21N3/c1-12(2)9-14(10-17)18-8-7-13-11-19-16-6-4-3-5-15(13)16/h3-6,11-12,14,18-19H,7-9H2,1-2H3
InChIKeySGJGKDWCPXAARL-UHFFFAOYSA-N
XLogP3.24
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-3-methylbutan-2-amine
CID 43202427
2-(1H-indol-3-ylmethylamino)propanenitrile
CID 115130152
N-[2-(1H-indol-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine
CID 54881289
N-benzhydryl-2-(1H-indol-3-yl)ethanamine
CID 101231581
2-[(1R)-1-[2-(1H-indol-3-yl)ethylamino]ethyl]aniline
CID 97181242
2-[1H-indol-3-ylmethyl(methyl)amino]propanenitrile
CID 115130271
(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
CID 5380391
3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile
CID 62646036
(Z)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829740
N-[2-(1H-indol-3-yl)ethyl]-N'-propan-2-yloxamide
CID 2026350
2-[2-(1H-indol-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 108992856
1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108864863

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile (CID 112511537) is 2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile is CC(C)CC(C#N)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile?
The InChIKey is SGJGKDWCPXAARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-12(2)9-14(10-17)18-8-7-13-11-19-16-6-4-3-5-15(13)16/h3-6,11-12,14,18-19H,7-9H2,1-2H3.
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile?
2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile has a molecular weight of 255.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethylamino]-4-methylpentanenitrile is sourced from PubChem (CID 112511537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).